cis-(1S,3S)-3-[[4-(2,3-dimethylphenoxy)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

C24H29NO4 — CID 983593

IUPACcis-(1S,3S)-3-[[4-(2,3-dimethylphenoxy)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCc1cccc(Oc2ccc(NC(=O)[C@H]3CC[C@](C)(C(=O)O)C3(C)C)cc2)c1C
InChIInChI=1S/C24H29NO4/c1-15-7-6-8-20(16(15)2)29-18-11-9-17(10-12-18)25-21(26)19-13-14-24(5,22(27)28)23(19,3)4/h6-12,19H,13-14H2,1-5H3,(H,25,26)(H,27,28)/t19-,24-/m1/s1
InChIKeyDJSQHDSOHDWBAC-NTKDMRAZSA-N
MW395.50 g/mol
LogP5.56
Rot. Bonds5

About cis-(1S,3S)-3-[[4-(2,3-dimethylphenoxy)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

cis-(1S,3S)-3-[[4-(2,3-dimethylphenoxy)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 983593) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is cis-(1S,3S)-3-[[4-(2,3-dimethylphenoxy)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-3-[[4-(2,3-dimethylphenoxy)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID983593
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Namecis-(1S,3S)-3-[[4-(2,3-dimethylphenoxy)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCc1cccc(Oc2ccc(NC(=O)[C@H]3CC[C@](C)(C(=O)O)C3(C)C)cc2)c1C
InChIInChI=1S/C24H29NO4/c1-15-7-6-8-20(16(15)2)29-18-11-9-17(10-12-18)25-21(26)19-13-14-24(5,22(27)28)23(19,3)4/h6-12,19H,13-14H2,1-5H3,(H,25,26)(H,27,28)/t19-,24-/m1/s1
InChIKeyDJSQHDSOHDWBAC-NTKDMRAZSA-N
XLogP5.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-[[4-(2,3-dimethylphenoxy)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3S)-3-[[4-(2,3-dimethylphenoxy)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 983593) is cis-(1S,3S)-3-[[4-(2,3-dimethylphenoxy)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3S)-3-[[4-(2,3-dimethylphenoxy)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3S)-3-[[4-(2,3-dimethylphenoxy)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is Cc1cccc(Oc2ccc(NC(=O)[C@H]3CC[C@](C)(C(=O)O)C3(C)C)cc2)c1C.
What is the InChIKey of cis-(1S,3S)-3-[[4-(2,3-dimethylphenoxy)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is DJSQHDSOHDWBAC-NTKDMRAZSA-N. The full InChI is InChI=1S/C24H29NO4/c1-15-7-6-8-20(16(15)2)29-18-11-9-17(10-12-18)25-21(26)19-13-14-24(5,22(27)28)23(19,3)4/h6-12,19H,13-14H2,1-5H3,(H,25,26)(H,27,28)/t19-,24-/m1/s1.
What are the key properties of cis-(1S,3S)-3-[[4-(2,3-dimethylphenoxy)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
cis-(1S,3S)-3-[[4-(2,3-dimethylphenoxy)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 395.50 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-[[4-(2,3-dimethylphenoxy)phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 983593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).